Isopropyl Propionate - ≥97%(GC) , CAS No.637-78-5

CAS: 637-78-5 Cat. No.: I157496 Molecular Weight: 116.16 Beilstein Registry Number: 2(4)708 EC Number: 211-300-8

GRADE & PURITY ≥97%(GC)

Synonyms

Isopropyl propionate [UN2409] [Flammable liquid] | UN2409 | FEMA 2959 | FEMA No. 2959 | MFCD00051553 | Propionic acid, isopropyl ester | UNII-NGB0AK08T9 | EINECS 211-300-8 | FT-0627466 | P0507 | SCHEMBL128684 | ISOPROPYL PROPIONATE | iso-propyl propionat

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

Isopropyl propionate [UN2409] [Flammable liquid] | UN2409 | FEMA 2959 | FEMA No. 2959 | MFCD00051553 | Propionic acid, isopropyl ester | UNII-NGB0AK08T9 | EINECS 211-300-8 | FT-0627466 | P0507 | SCHEMBL128684 | ISOPROPYL PROPIONATE | iso-propyl propionat

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488181685
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181685
• Canonical Smiles: CCC(=O)OC(C)C
• IUPAC Name: propan-2-yl propanoate
• InChIKey: IJMWOMHMDSDKGK-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3
• Isomeric SMILES: CCC(=O)OC(C)C
• UN Number: 2409
• Packing Group: II
• Molecular Weight: 116.16
• Beilstein: 2(4)708
• Reaxy-Rn: 1699921
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699921&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Slightly soluble in water
• Refractive Index: 1.3850 to 1.3870
• Flash Point(°F): 15°C
• Flash Point(°C): 15°C
• Boil Point(°C): 108°C
• Molecular Weight: 116.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 76.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yuanyuan Wang, Lei Ni, Junjie Wang, Feng Xu, Juncheng Jiang, Zhiquan Chen, Gang Fu, Yong Pan.  (2021)  Experimental and numerical study of the synthesis of isopropyl propionate in microreactor.  Chemical Engineering and Processing-Process Intensification,      [PMID:] [10.1016/j.cep.2021.108705]